Molecule

Verticillin E

AlkaPlorer ID: AK024289

Synonym: None

IUPAC Name: (1S,2S,3S,11R,14S)-14-acetyl-3-[(1S,2S,3S,11R,14S)-14-acetyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

Structure

SMILES: CC(=O)[C@@]12SS[C@]3(C(=O)N1C)[C@@H](O)[C@]1([C@@]45C6=CC=CC=C6N[C@@H]4N4C(=O)[C@]6(C(C)=O)SS[C@]4(C(=O)N6C)[C@H]5O)C4=CC=CC=C4N[C@@H]1N3C2=O

InChI: InChI=1S/C32H28N6O8S4/c1-13(39)29-25(45)37-21-27(15-9-5-7-11-17(15)33-21,19(41)31(37,49-47-29)23(43)35(29)3)28-16-10-6-8-12-18(16)34-22(28)38-26(46)30(14(2)40)36(4)24(44)32(38,20(28)42)50-48-30/h5-12,19-22,33-34,41-42H,1-4H3/t19-,20-,21+,22+,27+,28+,29-,30-,31-,32-/m0/s1

InChIKey: NZMULNGUSBQWIQ-WRXCQDLESA-N

Reference

New Verticillin and Glisoprenin Analogues from Gliocladium catenulatum, a Mycoparasite of Aspergillus flavus Sclerotia

PubChem CID: 44566358

LOTUS: LTS0014136

SuperNatural Ⅲ: SN0259422-05

NPASS: NPC191817

{

NPAtlas: NPA012359

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Gliocladium	None	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Aspergillus flavus	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 752.878

TPSA？: 179.89999999999998

MolLogP？: 0.4689999999999993

Number of H-Donors: 4

Number of H-Acceptors: 14

RingCount: 12

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus subtilis	Bacillus subtilis	IZ	23.0	mm	10.1021/np980530x
Staphylococcus aureus	Staphylococcus aureus	IZ	11.0	mm	10.1021/np980530x